N-[(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]-4-phenylbenzamide

• ChemBase编号: 474239
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: o1c(nnc1C)SCC(=O)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C24H26N4O3S/c1-17-26-27-24(31-17)32-16-22(29)28-13-5-6-18(15-28)14-25-23(30)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-16H2,1H3,(H,25,30)
• InChIKey: VSYBVIZZPLWERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]-4-phenylbenzamide
• IUPAC传统名: N-[(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]-4-phenylbenzamide
• 别名: N-[(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)methyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2308576
• LogD (pH = 7.4): 2.230858
• Log P: 2.230858
• 摩尔折射率: 126.8558 cm^3
• 极化性: 48.867027 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -6.0
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7